Chitosan Copolymer with Activated Carbon as Nanocomposite Through DFT Modeling | Biomedgrid

Our aim is to simulate nanocomposites through intermolecular interactions among copolymer chitosan (Ch) and activated carbon (AC) in the simplest form of them. Structural properties as pore size distribution are to be investigated in this way. A geometry optimization (DMol3- DFT-GGA-PW91) among C17 carbon-ring and a chitosan copolymer unit provides one nanocomposite system. First, we draw sketches of chitosan copolymer and arbitrary carbon rings to determine their structure stabilities through the minimum energy criterion, which is also applied on AC+Ch system. Second, we consider Cn carbon rings as activated carbon by knowing that average pore size distribution is around (9Å) according to BET measurements. Some carbon rings known as carbyne, alternate single and triple bonds, and those known as cumulene only have double bonds. The alternation of bond lengths in carbon rings is at least one signal of the consequences of Jahn-Teller effect. Third, we propose pore size distributions of the nanocomposite by means of radial distribution functions. Nanocomposite AC+Ch molecular complex system is expected to be applied in medicine as mitigating intoxication in human beings